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All results from a given calculation for KH (Potassium hydride)

using model chemistry: PBEPBEultrafine/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at PBEPBEultrafine/6-31G**
 hartrees
Energy at 0K-600.214505
Energy at 298.15K-600.215450
HF Energy-600.214505
Nuclear repulsion energy4.392661
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBEPBEultrafine/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 964 951 254.61      

Unscaled Zero Point Vibrational Energy (zpe) 482.1 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 475.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at PBEPBEultrafine/6-31G**
B
3.27528

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.114
H2 0.000 0.000 -2.174

Atom - Atom Distances (Å)
  K1 H2
K12.2889
H22.2889

picture of Potassium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.300      
2 H -0.300      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 7.122 7.122
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.295 0.000 0.000
y 0.000 -16.295 0.000
z 0.000 0.000 -28.113
Traceless
 xyz
x 5.909 0.000 0.000
y 0.000 5.909 0.000
z 0.000 0.000 -11.818
Polar
3z2-r2-23.636
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.926 0.000 0.000
y 0.000 9.926 0.000
z 0.000 0.000 12.599


<r2> (average value of r2) Å2
<r2> 17.615
(<r2>)1/2 4.197